(1R,13bR)-1H,2H,7H,8H,13H-[1,6,2]oxathiazepino[3,2-a]b-carbolin

ID: ALA323053

Chembl Id: CHEMBL323053

PubChem CID: 14432113

Max Phase: Preclinical

Molecular Formula: C14H16N2OS

Molecular Weight: 260.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc2c3c([nH]c2c1)C1CCSCON1CC3

Standard InChI:  InChI=1S/C14H16N2OS/c1-2-4-12-10(3-1)11-5-7-16-13(14(11)15-12)6-8-18-9-17-16/h1-4,13,15H,5-9H2

Standard InChI Key:  JSNHIQCOKOZLLR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA323053

   7-Oxa-5-thia-8,18-diazatetracyclo[9.7.0.02,8.012,17]octadeca-1(11),12,14,16-tetraene

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 260.36

Molecular Weight (Monoisotopic): 260.0983

AlogP: 3.09

#Rotatable Bonds: ┄

Polar Surface Area: 28.26

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.13

CX LogD: 2.13

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.79

Np Likeness Score: 0.46

References

1. Van Maarseveen JH, Hermkens PH, De Clercq E, Balzarini J, Scheeren HW, Kruse CG..  (1992)  Antiviral and antitumor structure-activity relationship studies on tetracyclic eudistomines.,  35  (17): [PMID:1324318] [10.1021/jm00095a019]

Source

Source(1):

• Scientific Literature